GENERAL INFO
| Title: | benzovindiflupyr_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/423356 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H15Cl2F2N3O |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C18 | 1.724199 |
| Cl2 | C18 | 1.723976 |
| F3 | C25 | 1.366491 |
| F4 | C25 | 1.360920 |
| O5 | C21 | 1.223106 |
| N6 | C16 | 1.409411 |
| N6 | C21 | 1.351983 |
| N6 | H36 | 1.008417 |
| N7 | N8 | 1.325563 |
| N7 | C26 | 1.447893 |
| N7 | C24 | 1.335634 |
| N8 | C23 | 1.317080 |
| C9 | H27 | 1.085527 |
| C9 | C11 | 1.553481 |
| C9 | C13 | 1.510625 |
| C9 | C14 | 1.510595 |
| C10 | C12 | 1.549984 |
| C10 | H28 | 1.086565 |
| C10 | C15 | 1.509433 |
| C10 | C13 | 1.508977 |
| C11 | C12 | 1.549812 |
| C11 | H30 | 1.086884 |
| C11 | H29 | 1.090148 |
| C12 | H31 | 1.089552 |
| C12 | H32 | 1.090099 |
| C13 | C18 | 1.316718 |
| C14 | C15 | 1.400642 |
| C14 | C16 | 1.383907 |
| C15 | C17 | 1.378251 |
| C16 | C19 | 1.398835 |
| C17 | H33 | 1.082282 |
| C17 | C20 | 1.394308 |
| C19 | H34 | 1.082964 |
| C19 | C20 | 1.384813 |
| C20 | H35 | 1.081858 |
| C21 | C22 | 1.469945 |
| C22 | C24 | 1.382196 |
| C22 | C23 | 1.409818 |
| C23 | C25 | 1.487767 |
| C24 | H37 | 1.078627 |
| C25 | H38 | 1.086166 |
| C26 | H41 | 1.084471 |
| C26 | H39 | 1.086908 |
| C26 | H40 | 1.087283 |
Solvation input
| CPCM Dielectric | -0.04265096Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.0000 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2054.63954710 | Eh |
| Nuclear Repulsion | 2616.04497605 | Eh |
| Electronic Energy | -4670.68452315 | Eh |
| One Electron Energy | -8024.25096913 | Eh |
| Two Electron Energy | 3353.56644597 | Eh |
| Potential Energy | -4103.39258947 | Eh |
| Kinetic Energy | 2048.75304237 | Eh |
| Virial Ratio | 2.00287321 | |
| Dispersion correction | -0.021350525 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.86405 | -9.93697 | 0.92708 |
| y | 24.36364 | -21.53488 | 2.82876 |
| z | 1.48271 | 1.35759 | 2.84030 |
| μ [Debye] | 10.45808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2054.6395471 | Eh |
| Final Single Point Energy | -2054.66089762 | |
| CPCM Dielectric | -0.04265096 | Eh |
| Nuclear Repulsion | 2616.04497605 | Eh |
| Dispersion correction | -0.021350525 | Eh |
Report data
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